5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxylate

Systemtic Name: 5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxylate Openeye Name: 5-[(2-chloro-4-fluoro-phenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxylate CAS Name: 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxylate IUPAC Name: 5-[(2-chloro-4-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate Traditional Name: 5-(2-chloro-4-fluoro-benzyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carboxylate Formula: C21H12ClFNO3S- MolecularWeight: 412.841283

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)N(C3=C(S2)C=CC(=C3)C(=O)[O-])CC4=C(C=C(C=C4)F)Cl

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)N(C3=C(S2)C=CC(=C3)C(=O)[O-])CC4=C(C=C(C=C4)F)Cl

InChI

InChI=1S/C21H13ClFNO3S/c22-16-10-14(23)7-5-13(16)11-24-17-9-12(21(26)27)6-8-19(17)28-18-4-2-1-3-15(18)20(24)25/h1-10H,11H2,(H,26,27)/p-1